Molecular dynamics

Dynamics (mechanics)

In the field of physics, the study of the causes of motion and changes in motion is dynamics. In other words the study of forces and why objects are in motion. Dynamics includes the study of the effect of torques on motion...

(MD) is a computer simulation

Computer simulation

A computer simulation, a computer model, or a computational model is a computer program, or network of computers, that attempts to simulate an abstract model of a particular system...

 of physical movements

Motion (physics)

In physics, motion is a change in position of an object with respect to time. Change in action is the result of an unbalanced force. Motion is typically described in terms of velocity, acceleration, displacement and time . An object's velocity cannot change unless it is acted upon by a force, as...

 of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms. In the most common version, the trajectories of molecules and atoms are determined by numerically solving

Numerical integration

In numerical analysis, numerical integration constitutes a broad family of algorithms for calculating the numerical value of a definite integral, and by extension, the term is also sometimes used to describe the numerical solution of differential equations. This article focuses on calculation of...

 the Newton's equations of motion

Newton's laws of motion

Newton's laws of motion are three physical laws that form the basis for classical mechanics. They describe the relationship between the forces acting on a body and its motion due to those forces...

 for a system of interacting particles, where forces between the particles and potential energy

Potential energy

In physics, potential energy is the energy stored in a body or in a system due to its position in a force field or due to its configuration. The SI unit of measure for energy and work is the Joule...

 are defined by molecular mechanics

Molecular mechanics

Molecular mechanics uses Newtonian mechanics to model molecular systems. The potential energy of all systems in molecular mechanics is calculated using force fields...

 force field

Force field (chemistry)

In the context of molecular modeling, a force field refers to the form and parameters of mathematical functions used to describe the potential energy of a system of particles . Force field functions and parameter sets are derived from both experimental work and high-level quantum mechanical...

s.